N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 414614
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-12-16(22-10-4-9-19-18(22)21-12)17(23)20-11-14-8-7-13-5-2-3-6-15(13)24-14/h2-6,9-10,14H,7-8,11H2,1H3,(H,20,23)/t14-/m1/s1
• InChIKey: MUJKEQQYVGFZMO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.773279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1211779
• LogD (pH = 7.4): 1.1212554
• Log P: 1.1212564
• Molar Refractivity: 91.3667 cm^3
• Polarizability: 33.85493 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.55
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3